[(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

C27H30ClN5O6 — CID 86279172

IUPAC[(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)O[C@@H](C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C27H30ClN5O6/c1-4-37-27(36)39-17(2)38-26(35)23-21(16-31-32(23)3)18-9-11-19(12-10-18)25(34)33(20-7-5-13-29-15-20)24-22(28)8-6-14-30-24/h6,8-12,14,16-17,20,29H,4-5,7,13,15H2,1-3H3/t17-,20+/m0/s1
InChIKeyDUHCQXCKCLIECZ-FXAWDEMLSA-N
MW556.02 g/mol
LogP4.21
Rot. Bonds8

About [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

[(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (PubChem CID 86279172) has the molecular formula C27H30ClN5O6 and a molecular weight of 556.02 g/mol. Its IUPAC name is [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
PubChem CID86279172
Molecular FormulaC27H30ClN5O6
Molecular Weight556.02 g/mol
Exact Mass555.19
IUPAC Name[(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)O[C@@H](C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C27H30ClN5O6/c1-4-37-27(36)39-17(2)38-26(35)23-21(16-31-32(23)3)18-9-11-19(12-10-18)25(34)33(20-7-5-13-29-15-20)24-22(28)8-6-14-30-24/h6,8-12,14,16-17,20,29H,4-5,7,13,15H2,1-3H3/t17-,20+/m0/s1
InChIKeyDUHCQXCKCLIECZ-FXAWDEMLSA-N
XLogP4.21
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.02
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (CID 86279172) is [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)O[C@@H](C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C.
What is the InChIKey of [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is DUHCQXCKCLIECZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H30ClN5O6/c1-4-37-27(36)39-17(2)38-26(35)23-21(16-31-32(23)3)18-9-11-19(12-10-18)25(34)33(20-7-5-13-29-15-20)24-22(28)8-6-14-30-24/h6,8-12,14,16-17,20,29H,4-5,7,13,15H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
[(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 556.02 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-ethoxycarbonyloxyethyl] 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 86279172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).